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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3SSCH3 (Disulfide, dimethyl)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3102 112 A 2990  
2 A 3084 101 A 2983  
3 A 2937 24 A 2913  
4 A 1517 91 A 1426  
5 A 1505 86 A 1419  
6 A 1377 66 A 1311  
7 A 946 -9 A 955  
8 A 944 -5 A 949  
9 A 701 7 A 694  
10 A 510 1 A 509  
11 A 215 -25 A 240  
12 A 111 -23 A 134  
13 A 78 -39 A 117  
14 B 3102 112 B 2990  
15 B 3084 101 B 2983  
16 B 2937 22 B 2915  
17 B 1518 88 B 1430  
18 B 1503 88 B 1415  
19 B 1368 65 B 1303  
20 B 947 -8 B 955  
21 B 938 -11 B 949  
22 B 711 20 B 691  
23 B 245 -29 B 274  
24 B 125 -9 B 134  
The calculated vibrational frequencies were scaled by 0.9252

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.